Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.263 | 0.959 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.381 | -0.698 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.463 | -0.426 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.463 | -0.426 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.217 | 0.395 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.217 | 0.395 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.325 | 0.358 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.759 | 0.214 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.759 | 0.214 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.636 | 0.204 |
NaBr | Sodium Bromide | rNaBr | 2.502 | 2.318 | -0.184 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.594 | 0.157 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.130 | 0.142 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.775 | 0.136 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.775 | 0.136 |
N2O3 | Dinitrogen trioxide | rNO | 1.142 | 1.273 | 0.131 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.739 | -0.125 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.051 | -0.120 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.051 | -0.120 |
HN3 | hydrogen azide | rNH | 0.975 | 1.088 | 0.113 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.759 | 0.113 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.759 | 0.113 |
NH2CN | cyanamide | rCN | 1.347 | 1.457 | 0.110 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.112 | 0.110 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.112 | 0.110 |
N2O3 | Dinitrogen trioxide | rNO | 1.202 | 1.310 | 0.108 |
NO | Nitric oxide | rNO | 1.154 | 1.257 | 0.103 |
NO | Nitric oxide | rNO | 1.154 | 1.256 | 0.102 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.078 | 0.102 |
CH2NN | diazomethane | rNN | 1.139 | 1.236 | 0.097 |
N2H2 | (E)-diazene | rNN | 1.252 | 1.346 | 0.094 |
N2H2 | (E)-diazene | rNN | 1.252 | 1.346 | 0.094 |
HN3 | hydrogen azide | rNN | 1.133 | 1.227 | 0.094 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.189 | 0.092 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.189 | 0.092 |
FCN | Cyanogen fluoride | rCF | 1.262 | 1.351 | 0.089 |
N2O3 | Dinitrogen trioxide | rNO | 1.217 | 1.304 | 0.087 |
CH2O2 | Dioxirane | rCO | 1.388 | 1.473 | 0.085 |
HCNO | fulminic acid | rNO | 1.199 | 1.284 | 0.085 |
CaOH | Calcium monohydroxide | rOH | 0.930 | 1.014 | 0.084 |
OH | Hydroxyl radical | rOH | 0.970 | 1.051 | 0.082 |
HOBr | Hypobromous acid | rOH | 0.961 | 1.041 | 0.080 |
HOBr | Hypobromous acid | rOH | 0.961 | 1.041 | 0.080 |
HF | Hydrogen fluoride | rHF | 0.917 | 0.995 | 0.078 |
HOBr | Hypobromous acid | rBrO | 1.834 | 1.911 | 0.077 |
HOBr | Hypobromous acid | rBrO | 1.834 | 1.911 | 0.077 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.284 | 0.077 |
HCNO | fulminic acid | rCH | 1.027 | 1.104 | 0.077 |
HFCO | formyl fluoride | rCO | 1.181 | 1.256 | 0.075 |
HCNO | fulminic acid | rCN | 1.168 | 1.242 | 0.074 |
HCCF | Fluoroacetylene | rCF | 1.279 | 1.350 | 0.071 |
N2H2 | (E)-diazene | rNH | 1.028 | 1.100 | 0.071 |
N2H2 | (E)-diazene | rNH | 1.028 | 1.100 | 0.071 |
H2O | Water | rOH | 0.958 | 1.028 | 0.071 |
C2H5F | fluoroethane | rCC | 1.505 | 1.574 | 0.069 |
CH2CHOH | ethenol | rOH | 0.960 | 1.029 | 0.069 |
C3H8O2 | 1,3-Propanediol | rCO | 1.410 | 1.479 | 0.069 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.342 | 0.068 |
CH2CHCHO | Acrolein | rCC | 1.468 | 1.536 | 0.068 |
CH2CHCHO | Acrolein | rCC | 1.468 | 1.536 | 0.068 |
CH2CHCHO | Acrolein | rCC | 1.468 | 1.536 | 0.068 |
CH2CHCHO | Acrolein | rCC | 1.468 | 1.536 | 0.068 |
C2HF3 | Trifluoroethylene | rCF | 1.316 | 1.383 | 0.067 |
CO2 | Carbon dioxide | rCO | 1.162 | 1.226 | 0.064 |
S8 | Octasulfur | rSS | 2.059 | 2.123 | 0.064 |
H2CO | Formaldehyde | rCO | 1.205 | 1.269 | 0.064 |
C3H2N2 | Malononitrile | rCC | 1.459 | 1.522 | 0.063 |
NH2CN | cyanamide | rNH | 1.006 | 1.069 | 0.063 |
CO | Carbon monoxide | rCO | 1.128 | 1.190 | 0.062 |
CH2CHCHO | Acrolein | rCO | 1.213 | 1.272 | 0.059 |
CH2CHCHO | Acrolein | rCO | 1.213 | 1.272 | 0.059 |
CH2CHCHO | Acrolein | rCO | 1.213 | 1.272 | 0.059 |
CH2CHCHO | Acrolein | rCO | 1.213 | 1.272 | 0.059 |
C3H8O2 | 1,3-Propanediol | rCC | 1.514 | 1.572 | 0.058 |
NH3 | Ammonia | rNH | 1.012 | 1.070 | 0.058 |
HCCCN | Cyanoacetylene | rCC | 1.376 | 1.434 | 0.058 |
CH2CHCH3 | Propene | rCC | 1.488 | 1.545 | 0.057 |
CH2CHCHO | Acrolein | rCC | 1.479 | 1.536 | 0.057 |
CH2CHCHO | Acrolein | rCC | 1.479 | 1.536 | 0.057 |
CH2CHCHO | Acrolein | rCC | 1.479 | 1.536 | 0.057 |
CH2CHCHO | Acrolein | rCC | 1.479 | 1.536 | 0.057 |
CH2CHCHO | Acrolein | rCO | 1.215 | 1.272 | 0.057 |
CH2CHCHO | Acrolein | rCO | 1.215 | 1.272 | 0.057 |
CH2CHCHO | Acrolein | rCO | 1.215 | 1.272 | 0.057 |
CH2CHCHO | Acrolein | rCO | 1.215 | 1.272 | 0.057 |
SeS | Selenium monosulfide | rSSe | 2.037 | 2.093 | 0.056 |
CH2CHOH | ethenol | rCO | 1.372 | 1.428 | 0.056 |
FCN | Cyanogen fluoride | rCN | 1.159 | 1.213 | 0.054 |
Se2 | Selenium diatomic | rSeSe | 2.166 | 2.220 | 0.054 |
Se2 | Selenium diatomic | rSeSe | 2.166 | 2.220 | 0.054 |
OCSe | Carbonyl selenide | rCO | 1.159 | 1.212 | 0.054 |
OCSe | Carbonyl selenide | rCO | 1.159 | 1.212 | 0.054 |
CH3NC | methyl isocyanide | rCN | 1.426 | 1.479 | 0.053 |
C6H6 | Fulvene | rCC | 1.470 | 1.522 | 0.052 |
C2H2F2 | Ethene, 1,2-difluoro-, (Z)- | rCF | 1.335 | 1.386 | 0.051 |
HCCCN | Cyanoacetylene | rCN | 1.161 | 1.211 | 0.051 |